CID 139597666

3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C7H4F3NO2S
SMILES
C1=C(C=NC(=C1S)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)3-1-4(14)5(6(12)13)11-2-3/h1-2,14H,(H,12,13)
InChIKey
WLHJFEWYFFQXFQ-UHFFFAOYSA-N
Compound name
3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

222.99149 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.99877 147.7
[M+Na]+ 245.98071 156.0
[M+NH4]+ 241.02531 152.5
[M+K]+ 261.95465 150.7
[M-H]- 221.98421 143.2
[M+Na-2H]- 243.96616 150.1
[M]+ 222.99094 147.6
[M]- 222.99204 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.